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CHEMBLOCK-ZINC04779444

 MMsINC code: MMs00579314
Type: Neutral
Formula: C22H19NO4S
SMILES:   S(=O)(=O)(NC(C(OC)=O)c1ccccc1)c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C22H19NO4S/c1-27-22(24)21(15-7-3-2-4-8-15)23-28(25,26)18-11-12-20-17(14-18)13-16-9-5-6-10-19(16)20/h2-12,14,21,23H,13H2,1H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=83.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.463 g/mol  logS: -6.29619  SlogP: 3.54587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18513  Sterimol/B1: 2.50216  Sterimol/B2: 2.55778  Sterimol/B3: 7.29276
  Sterimol/B4: 8.40056  Sterimol/L: 16.2581 
 
 Surface and Volume Properties
  Accessible surface: 642.62  Positive charged surface: 362.235  Negative charged surface: 269.433  Volume: 361.625
  Hydrophobic surface: 548.923  Hydrophilic surface: 93.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.